(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol

C14H26O2S2 — CID 14764451

IUPAC(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
SMILESCC(C)[C@H](O)[C@@H]1CCC[C@@H](C2SCCCS2)[C@H]1O
InChIInChI=1S/C14H26O2S2/c1-9(2)12(15)10-5-3-6-11(13(10)16)14-17-7-4-8-18-14/h9-16H,3-8H2,1-2H3/t10-,11+,12-,13-/m0/s1
InChIKeyNGLCWGSKUIZKPY-RNJOBUHISA-N
MW290.49 g/mol
LogP2.98
Rot. Bonds3

About (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol

(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol (PubChem CID 14764451) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
PubChem CID14764451
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
SMILESCC(C)[C@H](O)[C@@H]1CCC[C@@H](C2SCCCS2)[C@H]1O
InChIInChI=1S/C14H26O2S2/c1-9(2)12(15)10-5-3-6-11(13(10)16)14-17-7-4-8-18-14/h9-16H,3-8H2,1-2H3/t10-,11+,12-,13-/m0/s1
InChIKeyNGLCWGSKUIZKPY-RNJOBUHISA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol with MolForge

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
2,6-Bis(methylthiomethyl)cyclohexan-1-ol
CID 129773590
cis-(1R,2S)-2-(1,3-dithian-2-ylmethyl)cyclohexan-1-ol
CID 135038715
(R)-cyclohexyl-[(1R,3R)-1,3-dioxo-1,3-dithian-2-yl]methanol
CID 135062102
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
CID 10934785
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
2-(2-Methyl-1,3-dithian-2-yl)cyclohexan-1-ol
CID 18363966
2-(1,3-Dithian-2-yl)cyclohexan-1-ol
CID 22891764
(2S)-1-cyclohexyl-3-ethylsulfanyl-5-sulfanylpentan-2-ol
CID 88333630
4-(2-Methyl-1,3-dithian-2-yl)cyclohexan-1-ol
CID 140162508

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol?
The IUPAC name of (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol (CID 14764451) is (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol is CC(C)[C@H](O)[C@@H]1CCC[C@@H](C2SCCCS2)[C@H]1O.
What is the InChIKey of (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol?
The InChIKey is NGLCWGSKUIZKPY-RNJOBUHISA-N. The full InChI is InChI=1S/C14H26O2S2/c1-9(2)12(15)10-5-3-6-11(13(10)16)14-17-7-4-8-18-14/h9-16H,3-8H2,1-2H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol?
(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol has a molecular weight of 290.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol is sourced from PubChem (CID 14764451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).